GENERAL INFO

Title: 000107947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 5 O 6 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2087.46465195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3482 0.9651 4.8403 5.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4654 -219.2246 -227.8087 3.2084 21.1657 3.4182

JOB |

Energies

Energy Value Units
SCF Done: -2087.46448792 Eh
Zero-point correction 0.448908 Eh
Thermal correction to Energy 0.481698 Eh
Thermal correction to Enthalpy 0.482642 Eh
Thermal correction to Gibbs Free Energy 0.380202 Eh
Sum of electronic and zero-point Energies -2087.015580 Eh
Sum of electronic and thermal Energies -2086.982790 Eh
Sum of electronic and thermal Enthalpies -2086.981846 Eh
Sum of electronic and thermal Free Energies -2087.084285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5926 0.5711 -4.7266 5.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0037 -221.6782 -226.0922 4.8820 -15.4896 4.1589

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